PubChemLite - Indimitecan (C25H21N3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCN6C=CN=C6)OC

InChI

InChI=1S/C25H21N3O6/c1-31-18-8-14-17(11-19(18)32-2)25(30)28(6-3-5-27-7-4-26-12-27)23-15-9-20-21(34-13-33-20)10-16(15)24(29)22(14)23/h4,7-12H,3,5-6,13H2,1-2H3

InChIKey

GCILEJUNEYIABW-UHFFFAOYSA-N

Compound name

20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	460.15032	206.7
[M+Na]+	482.13226	218.9
[M-H]-	458.13576	217.0
[M+NH4]+	477.17686	218.1
[M+K]+	498.10620	216.0
[M+H-H2O]+	442.14030	199.6
[M+HCOO]-	504.14124	223.2
[M+CH3COO]-	518.15689	217.3
[M+Na-2H]-	480.11771	205.3
[M]+	459.14249	219.2
[M]-	459.14359	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15032

206.7

[M+Na]+

482.13226

218.9

[M-H]-

458.13576

217.0

[M+NH4]+

477.17686

218.1

[M+K]+

498.10620

216.0

[M+H-H2O]+

442.14030

199.6

[M+HCOO]-

504.14124

223.2

[M+CH3COO]-

518.15689

217.3

[M+Na-2H]-

480.11771

205.3

[M]+

459.14249

219.2

[M]-

459.14359

219.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Indimitecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe